GENERAL INFO

Title: 000075306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49151
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -304.425974129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3850 3.2635 -0.0275 4.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9601 -35.1194 -44.3779 -4.4431 0.0632 -0.1543

JOB |

Energies

Energy Value Units
SCF Done: -304.425975222 Eh
Zero-point correction 0.123964 Eh
Thermal correction to Energy 0.130449 Eh
Thermal correction to Enthalpy 0.131393 Eh
Thermal correction to Gibbs Free Energy 0.093524 Eh
Sum of electronic and zero-point Energies -304.302011 Eh
Sum of electronic and thermal Energies -304.295526 Eh
Sum of electronic and thermal Enthalpies -304.294582 Eh
Sum of electronic and thermal Free Energies -304.332451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0282 4.0422 0.0028 4.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4123 -42.1145 -44.3804 -4.9310 -0.0049 0.0049

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